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CAS Number: 7446-81-3

SMILES : O([Na])C(=O)C=C

CHEM : 2-PROPENOIC ACID, SODIUM SALT

MOL FOR: C3 H3 O2 Na1

MOL WT : 94.05

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -3.37

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 403.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 148.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.86E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 5.14E-005 (Modified Grain method)

Subcooled liquid VP: 7E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000933 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -3.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 90121 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.90E-007 atm-m3/mole (2.94E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.777E-014 atm-m3/mole (4.840E-009 Pa-m3/mole)

VP: 3.86E-007 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -3.37 (KowWin est)

Log Kaw used: -4.926 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.556

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7859

Biowin2 (Non-Linear Model) : 0.9327

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4045 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1293 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6975

Biowin6 (MITI Non-Linear Model): 0.8410

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8023

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000933 Pa (7E-006 mm Hg)

Log Koa (Koawin est ): 1.556

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00321

Octanol/air (Koa) model: 8.83E-012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.104

Mackay model : 0.205

Octanol/air (Koa) model: 7.06E-010

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.2050 E-12 cm3/molecule-sec

Half-Life = 1.162 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.944 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.154 (Junge-Pankow, Mackay avg)

7.06E-010 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.44 L/kg (MCI method)

Log Koc: 0.158 (MCI method)

Koc : 0.01957 L/kg (Kow method)

Log Koc: -1.708 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3741 days (HL = 0.04226 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.018 (BCF = 1.042)

Log BAF Arnot-Gobas method (upper trophic) = 0.018 (BAF = 1.042)

log Kow used: 0.35 (expkow database)

Volatilization from Water:

Henry LC: 2.9E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1959 hours (81.62 days)

Half-Life from Model Lake : 2.145E+004 hours (893.8 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.52 23.7 1000

Water 39.1 208 1000

Soil 58.3 416 1000

Sediment 0.0697 1.87e+003 0

Persistence Time: 274 hr

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